Geometry & MOs

Info

ID:

196

PubChem CID:

2276

Reduced:

SN9O15C39H53 (1)

Stoich.:

AB9C15D39E53 (1)

Weight, g/mol:

919.338183

ΔHf, kcal/mol:

-640.71

Dipole, Da:

6.84

IP(EA), eV:

 -8.77(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O

DOS

IR

Vibrations